2-[(4-{[(2-aminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase ID: 184943
• Molecular Formular: C19H19N7O5
• Molecular Mass: 425.39806
• Monoisotopic Mass: 425.14476674
• SMILES: n1c2c(nc(cn2)CNc2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)cnc1N
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)cnc(n2)N
• InChI: InChI=1S/C19H19N7O5/c20-19-23-9-14-16(26-19)22-8-12(24-14)7-21-11-3-1-10(2-4-11)17(29)25-13(18(30)31)5-6-15(27)28/h1-4,8-9,13,21H,5-7H2,(H,25,29)(H,27,28)(H,30,31)(H2,20,22,23,26)
• InChIKey: HJQIWDIQWXNZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2-aminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: 2-[(4-{[(2-aminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Database IDs

• PubChem SID: 164240853
• PubChem CID: 4293929

CALCULATED PROPERTIES

• Acid pKa: 3.129418
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -3.9374084
• LogD (pH = 7.4): -6.931153
• Log P: -1.2566218
• Molar Refractivity: 109.9621 cm^3
• Polarizability: 40.53856 Å^3
• Polar Surface Area: 193.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds